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- PDB-4k4b: X-ray crystal structure of E. coli YdiI complexed with undeca-2-o... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4k4b | ||||||
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Title | X-ray crystal structure of E. coli YdiI complexed with undeca-2-one-CoA | ||||||
![]() | Esterase YdiI | ||||||
![]() | HYDROLASE / Hotdog fold / thioesterase | ||||||
Function / homology | ![]() 1,4-dihydroxy-2-naphthoyl-CoA hydrolase / acyl-CoA hydrolase activity / 1,4-dihydroxy-2-naphthoyl-CoA thioesterase activity / phylloquinone biosynthetic process / menaquinone biosynthetic process / peroxisome / hydrolase activity / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Ru, W. / Farelli, J.D. / Dunaway-Mariano, D. / Allen, K.N. | ||||||
![]() | ![]() Title: Structure and Catalysis in the Escherichia coli Hotdog-fold Thioesterase Paralogs YdiI and YbdB. Authors: Wu, R. / Latham, J.A. / Chen, D. / Farelli, J. / Zhao, H. / Matthews, K. / Allen, K.N. / Dunaway-Mariano, D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 267.9 KB | Display | ![]() |
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PDB format | ![]() | 221.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.6 MB | Display | ![]() |
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Full document | ![]() | 2.7 MB | Display | |
Data in XML | ![]() | 65.9 KB | Display | |
Data in CIF | ![]() | 84 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4k49C ![]() 4k4aC ![]() 4k4cC ![]() 4k4dC ![]() 1sbkS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 14966.271 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: P77781, Hydrolases; Acting on ester bonds #2: Chemical | ChemComp-UOQ / #3: Chemical | #4: Water | ChemComp-HOH / | Nonpolymer details | UNDECAN-2-ONE-COA (UOQ) WAS SYNTHESIZED TO SERVE AS STABLE KETO-THIOETHER (O=C-CH2-S) ANALOGS OF ...UNDECAN-2-ONE-COA (UOQ) WAS SYNTHESIZE | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.57 Å3/Da / Density % sol: 52.09 % |
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Crystal grow | Temperature: 290 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 0.18 M MAGNESIUM ACETATE, 0.07-0.08 M SODIUM CACODYLATE, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() |
Detector | Type: Bruker Platinum 135 / Detector: CCD / Date: Jul 9, 2009 |
Radiation | Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.9→33.886 Å / Num. obs: 87554 / Redundancy: 8.2 % |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB entry 1SBK Resolution: 1.9→33.886 Å / SU ML: 0.18 / σ(F): 1.97 / Phase error: 22.16 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.9→33.886 Å
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Refine LS restraints |
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LS refinement shell |
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